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Quantum Chemistry Composite Methods
Quantum chemistry composite methods (also referred to as thermochemical recipes) are computational chemistry methods that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set (chemistry), basis set with methods that employ lower levels of theory with larger basis sets. They are commonly used to calculate thermodynamic quantities such as enthalpies of formation, atomization energies, ionization energies and electron affinities. They aim for chemical accuracy which is usually defined as within 1 kcal/mol of the experimental value. The first systematic model chemistry of this type with broad applicability was called Gaussian-1 (G1) introduced by John Pople. This was quickly replaced by the Gaussian-2 (G2) which has been used extensively. The Gaussian-3 (G3) was introduced later. Gaussian-n theories Gaussian-2 (G2) The G2 uses seven calculations: # the molecular geometry is obtained by a Mølle ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion (dihydrogen cation), achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena. Overview Computational chemistry differs from theoretical chemistry, which involves a mathematical description of chem ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Zero-point Energies
Zero-point energy (ZPE) is the lowest possible energy that a quantum mechanical system may have. Unlike in classical mechanics, quantum systems constantly fluctuate in their lowest energy state as described by the Heisenberg uncertainty principle. Therefore, even at absolute zero, atoms and molecules retain some vibrational motion. Apart from atoms and molecules, the empty space of the vacuum also has these properties. According to quantum field theory, the universe can be thought of not as isolated particles but continuous fluctuating fields: matter fields, whose quanta are fermions (i.e., leptons and quarks), and force fields, whose quanta are bosons (e.g., photons and gluons). All these fields have zero-point energy. These fluctuating zero-point fields lead to a kind of reintroduction of an aether in physics since some systems can detect the existence of this energy. However, this aether cannot be thought of as a physical medium if it is to be Lorentz invariant such th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nucleobase
Nucleotide bases (also nucleobases, nitrogenous bases) are nitrogen-containing biological compounds that form nucleosides, which, in turn, are components of nucleotides, with all of these monomers constituting the basic building blocks of nucleic acids. The ability of nucleobases to form base pairs and to stack one upon another leads directly to long-chain helical structures such as ribonucleic acid (RNA) and deoxyribonucleic acid (DNA). Five nucleobases— adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U)—are called ''primary'' or ''canonical''. They function as the fundamental units of the genetic code, with the bases A, G, C, and T being found in DNA while A, G, C, and U are found in RNA. Thymine and uracil are distinguished by merely the presence or absence of a methyl group on the fifth carbon (C5) of these heterocyclic six-membered rings. In addition, some viruses have aminoadenine (Z) instead of adenine. It differs in having an extra amine group, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dodecahedrane
Dodecahedrane is a chemical compound, a hydrocarbon with formula , whose carbon atoms are arranged as the vertices (corners) of a regular dodecahedron. Each carbon is bound to three neighbouring carbon atoms and to a hydrogen atom. This compound is one of the three possible Platonic hydrocarbons, the other two being cubane and tetrahedrane. Dodecahedrane does not occur in nature and has no significant uses. It was synthesized by Leo Paquette in 1982, primarily for the "aesthetically pleasing symmetry of the dodecahedral framework". For many years, dodecahedrane was the simplest real carbon-based molecule with full icosahedral symmetry. Buckminsterfullerene (), discovered in 1985, also has the same symmetry, but has three times as many carbons and 50% more atoms overall. The synthesis of the C20 fullerene in 2000, from brominated dodecahedrane, may have demoted to second place. Structure The angle between the C-C bonds in each carbon atom is 108°, which is the angle betwe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gaussian 09
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc. Standard abilities According to the most recent Gaussian manual, the package can do: *Molecular mechanics **AMBER **Universal force field (UFF) **DREIDING force field *Semi-empirical quantum chemistry method calculations **Austin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Order Of Accuracy
In numerical analysis, order of accuracy quantifies the rate of convergence of a numerical approximation of a differential equation to the exact solution. Consider u, the exact solution to a differential equation in an appropriate normed space (V,, , \ , , ). Consider a numerical approximation u_h, where h is a parameter characterizing the approximation, such as the step size in a finite difference scheme or the diameter of the cells in a finite element method. The numerical solution u_h is said to be nth-order accurate if the error E(h):= , , u-u_h, , is proportional to the step-size h to the nth power: : E(h) = , , u-u_h, , \leq Ch^n where the constant C is independent of h and usually depends on the solution u. Using the big O notation an nth-order accurate numerical method is notated as : , , u-u_h, , = O(h^n) This definition is strictly dependent on the norm used in the space; the choice of such norm is fundamental to estimate the rate of convergence and, in general, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GAMESS
GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably: * GAMESS (UK), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * GAMESS (US), a fork of the General Atomic and Molecular Electronic Structure System computational chemistry software program * Firefly (computer program) Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-spe ... or PC GAMESS, an ab initio computational chemistry program based on GAMESS (US) sources {{SIA Computational chemistry software ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
NWChem
NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The early implementation was funded by the EMSL Construction Project. NWChem is currently being redesigned and reimplemented for exascale computing platforms (NWChemEx ). Capabilities * Molecular mechanics * Molecular dynamics * Hartree–Fock (self-consistent field method) * Density functional theory * Time-dependent density functional theory * Post-Hartree–Fock me ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Zero-point Energy
Zero-point energy (ZPE) is the lowest possible energy that a quantum mechanical system may have. Unlike in classical mechanics, quantum systems constantly Quantum fluctuation, fluctuate in their lowest energy state as described by the Heisenberg uncertainty principle. Therefore, even at absolute zero, atoms and molecules retain some vibrational motion. Apart from atoms and molecules, the empty space of Vacuum state, the vacuum also has these properties. According to quantum field theory, the universe can be thought of not as isolated particles but continuous fluctuating Field (physics), fields: matter fields, whose Quantum, quanta are fermions (i.e., leptons and quarks), and Force field (physics), force fields, whose quanta are bosons (e.g., photons and gluons). All these fields have zero-point energy. These fluctuating zero-point fields lead to a kind of reintroduction of an Luminiferous aether, aether in physics since some systems can detect the existence of this energy. How ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hamiltonian Mechanics
In physics, Hamiltonian mechanics is a reformulation of Lagrangian mechanics that emerged in 1833. Introduced by Sir William Rowan Hamilton, Hamiltonian mechanics replaces (generalized) velocities \dot q^i used in Lagrangian mechanics with (generalized) ''momenta''. Both theories provide interpretations of classical mechanics and describe the same physical phenomena. Hamiltonian mechanics has a close relationship with geometry (notably, symplectic geometry and Poisson structures) and serves as a Hamilton–Jacobi equation, link between classical and quantum mechanics. Overview Phase space coordinates (''p'', ''q'') and Hamiltonian ''H'' Let (M, \mathcal L) be a Lagrangian mechanics, mechanical system with configuration space (physics), configuration space M and smooth Lagrangian_mechanics#Lagrangian, Lagrangian \mathcal L. Select a standard coordinate system (\boldsymbol,\boldsymbol) on M. The quantities \textstyle p_i(\boldsymbol,\boldsymbol,t) ~\stackrel~ / are called ''m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
B3LYP
Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with the rest of the exchange–correlation energy from other sources (''ab initio'' or empirical). The exact exchange energy functional is expressed in terms of the Kohn–Sham orbitals rather than the density, so is termed an ''implicit'' density functional. One of the most commonly used versions is B3LYP, which stands for " Becke, 3-parameter, Lee–Yang– Parr". Origin The hybrid approach to constructing density functional approximations was introduced by Axel Becke in 1993. Hybridization with Hartree–Fock (HF) exchange (also called exact exchange) provides a simple scheme for improving the calculation of many molecular properties, such as atomization energies, bond lengths and vibration frequencies, which tend to be poorly described with simple "ab initio" functi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Angela K
Angela may refer to: People * Angela (given name), a feminine name, includes a list of people with the name * Angela (surname), an Italian surname, includes a list of people with the name * Angela (enslaved woman) (fl. 1619–1625), an African woman in the Colony of Virginia Fiction * Angela (character), in the ''Spawn'' and Marvel universes * Angela (Inheritance), a character in the Inheritance Cycle novels * Angela Martin, a character in ''The Office'' * Angela, a character in the '' Gargoyles'' TV series * Angela, a character in the ''Stranger Things'' TV Series * Angela Bower, a character in the TV show ''Who's the Boss?'' Places * Angela, Montana * Angela Lake, in Volusia County, Florida * Lake Angela, in Lyon Township, Oakland County, Michigan * Lake Angela, the reservoir impounded by the source dam of the South Yuba River * Cape Angela, the northernmost point of Africa Music * angela (band), from Japan * ''Angela'' (album) by José Feliciano, 1976 * "Angela" (T ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
